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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
semi-empirical | PM3 |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -252 | ||||||||||
density functional | M06-2X | -84 | ||||||||||
wB97X-D | -92 | -107 | -109 | -109 | -108 | -109 | -109 | -110 | ||||
B97D3 | -213 | -197 | -185 | -190 | -186 | -188 | -190 | -187 | ||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -251 | ||||||||
density functional | B3LYP | -96 | ||||||||
PBEPBE | -201 | |||||||||
Moller Plesset perturbation | MP2 | 28 |
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